methyl 5-[(4-hydroxybutan-2-yl)amino]-3-(2-methoxyacetamido)-1-(3-phenylpropyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 668157
• Molecular Formular: C25H32N4O5
• Molecular Mass: 468.54538
• Monoisotopic Mass: 468.23727014
• SMILES: c1(c(c2c(n1CCCc1ccccc1)ncc(c2)NC(CCO)C)NC(=O)COC)C(=O)OC
• Canonical SMILES: COCC(=O)Nc1c(C(=O)OC)n(c2c1cc(cn2)NC(CCO)C)CCCc1ccccc1
• InChI: InChI=1S/C25H32N4O5/c1-17(11-13-30)27-19-14-20-22(28-21(31)16-33-2)23(25(32)34-3)29(24(20)26-15-19)12-7-10-18-8-5-4-6-9-18/h4-6,8-9,14-15,17,27,30H,7,10-13,16H2,1-3H3,(H,28,31)
• InChIKey: FXMDYZYQZRZHKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-[(4-hydroxybutan-2-yl)amino]-3-(2-methoxyacetamido)-1-(3-phenylpropyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 5-[(4-hydroxybutan-2-yl)amino]-3-(2-methoxyacetamido)-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 5-[(3-hydroxy-1-methylpropyl)amino]-3-[(methoxyacetyl)amino]-1-(3-phenylpropyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.759871
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.7890625
• LogD (pH = 7.4): 2.7991414
• Log P: 2.7994542
• Molar Refractivity: 132.795 cm^3
• Polarizability: 49.91957 Å^3
• Polar Surface Area: 114.71 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 3
• Log P: 3.62
• LOG S: -6.04
• Polar Surface Area: 114.71 Å^2
• Rotatable Bonds: 11